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PUBCHEM-ZINC06093487

 MMsINC code: MMs03539715
Type: Neutral
Formula: C6H3F3O2
SMILES:   FC(F)(F)C(=O)c1occc1
InChI:   InChI=1/C6H3F3O2/c7-6(8,9)5(10)4-2-1-3-11-4/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.082 g/mol  logS: -2.52435  SlogP: 2.4445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420055  Sterimol/B1: 2.63753  Sterimol/B2: 2.6396  Sterimol/B3: 3.41303
  Sterimol/B4: 3.64609  Sterimol/L: 9.49618 
 
 Surface and Volume Properties
  Accessible surface: 296.74  Positive charged surface: 85.4663  Negative charged surface: 211.273  Volume: 116.875
  Hydrophobic surface: 148.518  Hydrophilic surface: 148.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.